4-{[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}aniline

• ChemBase ID: 14889
• Molecular Formular: C9H7N5S
• Molecular Mass: 217.25038
• Monoisotopic Mass: 217.04221625
• SMILES: c1(c2ccc(cc2)N)nn2c(s1)nnc2
• Canonical SMILES: Nc1ccc(cc1)c1nn2c(s1)nnc2
• InChI: InChI=1S/C9H7N5S/c10-7-3-1-6(2-4-7)8-13-14-5-11-12-9(14)15-8/h1-5H,10H2
• InChIKey: CCDGNLHIXCYUNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}aniline
• IUPAC Traditional name: 4-{[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}aniline
• Synonyms: 4-[1,2,4]Triazolo[3,4-b][1,3,4]thiadiazol-6-yl-phenylamine; (4-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylphenyl)amine; 4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline

Database IDs

• CAS Number: 797767-52-3
• MDL Number: MFCD02249088
• PubChem SID: 160978196
• PubChem CID: 405959

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0174909
• LogD (pH = 7.4): 1.0180823
• Log P: 1.0180898
• Molar Refractivity: 91.6273 cm^3
• Polarizability: 21.662663 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false